N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide

C18H20N4O3S — CID 42638149

IUPACN-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H20N4O3S/c1-11-2-4-12(5-3-11)14-13(10-19)16(20)26-15(14)17(23)21-18(24)22-6-8-25-9-7-22/h2-5,14-15H,6-9,20H2,1H3,(H,21,23,24)
InChIKeyAEBPZYRNXVKXSG-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.46
Rot. Bonds2

About N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide

N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide (PubChem CID 42638149) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide
PubChem CID42638149
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H20N4O3S/c1-11-2-4-12(5-3-11)14-13(10-19)16(20)26-15(14)17(23)21-18(24)22-6-8-25-9-7-22/h2-5,14-15H,6-9,20H2,1H3,(H,21,23,24)
InChIKeyAEBPZYRNXVKXSG-UHFFFAOYSA-N
XLogP1.46
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide?
The IUPAC name of N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide (CID 42638149) is N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide?
The canonical SMILES for N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide is Cc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide?
The InChIKey is AEBPZYRNXVKXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11-2-4-12(5-3-11)14-13(10-19)16(20)26-15(14)17(23)21-18(24)22-6-8-25-9-7-22/h2-5,14-15H,6-9,20H2,1H3,(H,21,23,24).
What are the key properties of N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide?
N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide is sourced from PubChem (CID 42638149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).